1-benzyl-5-phenyl-3-propyl-5H-4,1-benzoxazepin-2-one

C25H25NO2 — CID 56980414

IUPAC1-benzyl-5-phenyl-3-propyl-5H-4,1-benzoxazepin-2-one
SMILESCCCC1OC(c2ccccc2)c2ccccc2N(Cc2ccccc2)C1=O
InChIInChI=1S/C25H25NO2/c1-2-11-23-25(27)26(18-19-12-5-3-6-13-19)22-17-10-9-16-21(22)24(28-23)20-14-7-4-8-15-20/h3-10,12-17,23-24H,2,11,18H2,1H3
InChIKeyZUZIFRYUPCRIMS-UHFFFAOYSA-N
MW371.48 g/mol
LogP5.51
Rot. Bonds5

About 1-benzyl-5-phenyl-3-propyl-5H-4,1-benzoxazepin-2-one

1-benzyl-5-phenyl-3-propyl-5H-4,1-benzoxazepin-2-one (PubChem CID 56980414) has the molecular formula C25H25NO2 and a molecular weight of 371.48 g/mol. Its IUPAC name is 1-benzyl-5-phenyl-3-propyl-5H-4,1-benzoxazepin-2-one.

Molecular Properties

Compound Name1-benzyl-5-phenyl-3-propyl-5H-4,1-benzoxazepin-2-one
PubChem CID56980414
Molecular FormulaC25H25NO2
Molecular Weight371.48 g/mol
Exact Mass371.19
IUPAC Name1-benzyl-5-phenyl-3-propyl-5H-4,1-benzoxazepin-2-one
SMILESCCCC1OC(c2ccccc2)c2ccccc2N(Cc2ccccc2)C1=O
InChIInChI=1S/C25H25NO2/c1-2-11-23-25(27)26(18-19-12-5-3-6-13-19)22-17-10-9-16-21(22)24(28-23)20-14-7-4-8-15-20/h3-10,12-17,23-24H,2,11,18H2,1H3
InChIKeyZUZIFRYUPCRIMS-UHFFFAOYSA-N
XLogP5.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.48
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-phenyl-3-propyl-5H-4,1-benzoxazepin-2-one?
The IUPAC name of 1-benzyl-5-phenyl-3-propyl-5H-4,1-benzoxazepin-2-one (CID 56980414) is 1-benzyl-5-phenyl-3-propyl-5H-4,1-benzoxazepin-2-one.
What is the SMILES notation for 1-benzyl-5-phenyl-3-propyl-5H-4,1-benzoxazepin-2-one?
The canonical SMILES for 1-benzyl-5-phenyl-3-propyl-5H-4,1-benzoxazepin-2-one is CCCC1OC(c2ccccc2)c2ccccc2N(Cc2ccccc2)C1=O.
What is the InChIKey of 1-benzyl-5-phenyl-3-propyl-5H-4,1-benzoxazepin-2-one?
The InChIKey is ZUZIFRYUPCRIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO2/c1-2-11-23-25(27)26(18-19-12-5-3-6-13-19)22-17-10-9-16-21(22)24(28-23)20-14-7-4-8-15-20/h3-10,12-17,23-24H,2,11,18H2,1H3.
What are the key properties of 1-benzyl-5-phenyl-3-propyl-5H-4,1-benzoxazepin-2-one?
1-benzyl-5-phenyl-3-propyl-5H-4,1-benzoxazepin-2-one has a molecular weight of 371.48 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-phenyl-3-propyl-5H-4,1-benzoxazepin-2-one is sourced from PubChem (CID 56980414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).